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Re: [abinit-forum] how to choose K path


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  • From: Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] how to choose K path
  • Date: Tue, 20 Mar 2007 12:49:29 +0900

Just one thing.

The following reference might also be useful...
"Mathematical Theory of Symmetry in Solids"
C.J. Bradley, A.P. Cracknell (Oxford University Press (1972))

Other suggestions ?
Masayoshi

On 2007/03/20, at 11:38, Masayoshi Mikami wrote:

Dear Zhang,

I am also curious. ;-) Well, my suggestions are :
- Try to find papers wherein they deal with the B.Z.
same with your case.

- Check the Bilbao site:
http://www.cryst.ehu.es/cryst/get_kvec.html
(you can check figures of B.Z. by following hyperlinks there)

- At libraries, you might find some reference book,
such as
"The theory of Brillouin zones and electronic states in crystals"
by H. Jones (1975)
This kind of books are mostly out of print, but you might find
second-hand ones in Internet (e.g. Amazon).

I would also appreciate other kinds of information about this.

Hope this helps,
Masayoshi

On 2007/03/20, at 4:51, Zhang, Waigen wrote:

Dear all,
Come to my question directly.How to choose special K point(or say k path) when we do the band/phonon structure calculation? I know for some simple structure,the special K point
is well known.But for arbitrary structure,how can I get the special K point?
Thanks a lot
Best,
Zhang







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